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FeSb2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Sb+1.50- atoms to form a mixture of edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Fe–Sb bond lengths are 2.58 Å. Sb+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.
FeSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.64 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Fe3+ atoms.
Fe4Sb3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 5-coordinate geometry to two Fe+2.25+ and three equivalent Sb3- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Fe–Fe bond lengths. All Fe–Sb bond lengths are 2.61 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 8-coordinate geometry to two Fe+2.25+ and six Sb3- atoms. The Fe–Fe bond length is 2.48 Å. There are three shorter (2.66 Å) and three longer (2.68 Å) Fe–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Fe+2.25+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Fe+2.25+ atoms.